(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide

C22H22N6OS — CID 67497022

IUPAC(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide
SMILESCN(c1cncs1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)n(C)n1
InChIInChI=1S/C22H22N6OS/c1-27(21-14-24-15-30-21)19(12-16-6-4-3-5-7-16)22(29)25-20-13-18(28(2)26-20)17-8-10-23-11-9-17/h3-11,13-15,19H,12H2,1-2H3,(H,25,26,29)/t19-/m0/s1
InChIKeyVJYHNKJIWPVJIN-IBGZPJMESA-N
MW418.53 g/mol
LogP3.62
Rot. Bonds7

About (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide

(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide (PubChem CID 67497022) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide
PubChem CID67497022
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide
SMILESCN(c1cncs1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)n(C)n1
InChIInChI=1S/C22H22N6OS/c1-27(21-14-24-15-30-21)19(12-16-6-4-3-5-7-16)22(29)25-20-13-18(28(2)26-20)17-8-10-23-11-9-17/h3-11,13-15,19H,12H2,1-2H3,(H,25,26,29)/t19-/m0/s1
InChIKeyVJYHNKJIWPVJIN-IBGZPJMESA-N
XLogP3.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenyl-N-(3-pyridin-4-ylphenyl)propanamide
CID 67497743
1-(2-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813006
1-(4-hydroxyphenyl)-1-methyl-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813072
(2S)-N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-phenoxypropanamide
CID 97042298
N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90555066
3-[[(2S)-2-[methyl(1H-pyrazol-5-yl)amino]-3-phenylpropanoyl]amino]-5-pyridin-4-ylbenzoic acid
CID 67497092
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
1-(2,6-dichlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813139
(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide
CID 139436664
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73352401
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
(2S)-2-(dimethylamino)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 86285465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide (CID 67497022) is (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide is CN(c1cncs1)[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)n(C)n1.
What is the InChIKey of (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide?
The InChIKey is VJYHNKJIWPVJIN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27(21-14-24-15-30-21)19(12-16-6-4-3-5-7-16)22(29)25-20-13-18(28(2)26-20)17-8-10-23-11-9-17/h3-11,13-15,19H,12H2,1-2H3,(H,25,26,29)/t19-/m0/s1.
What are the key properties of (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide?
(2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide has a molecular weight of 418.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)-2-[methyl(1,3-thiazol-5-yl)amino]-3-phenylpropanamide is sourced from PubChem (CID 67497022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).